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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Modeling and Simulation of Soft Matter II

Tuesday, March 19, 2024, 09:30–13:00, H 0106

09:30 CPP 16.1 pyMBE: the Molecule Brewer for ESPResSoPaola B. Torres, •David Beyer, Sebastian P. Pineda, Peter Košovan, and Pablo M. Blanco
09:45 CPP 16.2 SiO2-water interface with long-range Charge Equilibration (Qeq) — •Kamila Savvidi, Ludwig Ahrens-Iwers, and Robert Meißner
10:00 CPP 16.3 MAICoS: A toolkit for the Molecular Analysis of Interfacial and Confined Systems — •Henrik Stooß, Philip Loche, Adyant Agrawal, Maximilian Becker, Kira Fischer, Simon Gravelle, Marc Sauter, Philipp Stärk, Srihas Velpuri, and Alexander Schlaich
10:15 CPP 16.4 Classical and Quantum Molecular Dynamics to Study Open Molecular Systems — •Sara Panahian Jand and Luigi Delle Site
10:30 CPP 16.5 Physical model for magneto-mechanical behavior of magneto-active cylinders — •Mehran Roghani, Dirk Romeis, Gašper Glavan, Inna A. Belyaeva, Mikhail Shamonin, and Marina Saphiannikova
10:45 CPP 16.6 Mixed-Resolution Force Probe SimulationsMarco Oestereich, Jürgen Gauss, and •Gregor Diezemann
  11:00 30 min. break
11:30 CPP 16.7 Exploring the Role of Ionic Liquids in Polyethylene Terephthalate Glycolysis by Molecular Dynamics Simulations — •Mohamed Nosir and Manuel A Ortuño
11:45 CPP 16.8 Universal pairwise interatomic van der Waals potentials from dipolar polarizabilities and C6 dispersion coefficients — •Almaz Khabibrakhmanov, Dmitry Fedorov, and Alexandre Tkatchenko
12:00 CPP 16.9 Solvation Shell Thermodynamics of Extended Hydrophobic Solutes — •Madhusmita Tripathy, Swaminath Bharadwaj, and Nico van der Vegt
12:15 CPP 16.10 Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer — •Michele Casula, Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, and A. Marco Saitta
12:30 CPP 16.11 On temperature and coordination effects in liquid water in Raman and infrared spectroscopies: Fingerprinting vibrational frequencies via molecular dynamicsRodolphe Vuilleumier and •Ari Paavo Seitsonen
12:45 CPP 16.12 Impact of Electrolyte Composition on Reorganization Energies — •Souvik Mitra, Diddo Diddens, and Andreas Heuer
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